Molecule

ID:3739

General Information
Structure
MolImage
Molecular Formula
C₃₂H₄₇N₈O₁₇P₃S
Molecular Mass
940.745263
Exact Mass
940.19927297
Charge
0
InChI
InChI=1S/C32H47N8O17P3S/c1-32(2,27(44)30(45)35-12-11-22(41)34-13-14-61-23(42)10-7-19-5-8-20(9-6-19)39(3)4)16-54-60(51,52)57-59(49,50)53-15-21-26(56-58(46,47)48)25(43)31(55-21)40-18-38-24-28(33)36-17-37-29(24)40/h5-10,17-18,21,25-27,31,43-44H,11-16H2,1-4H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b10-7+/t21-,25+,26-,27+,31+/m0/s1
InChIKey
WWUPGKDRUIPTRA-OBPDMEEPSA-N
Canonic Smiles
O=C(NCCSC(=O)/C=C/c1ccc(cc1)N(C)C)CCNC(=O)[C@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Isomeric Smiles
CN(C)c1ccc(cc1)/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
0.8136253
H Acceptors
18
H Donor
9
LogD (pH = 5.5)
-7.281757
LogD (pH = 7.4)
-9.424716
Log P
-5.488917
Molar Refractivity
217.0528
Polarizability
84.51713
Polar Surface Area
366.87
Rotatable Bonds
23
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.37
LOG S
-2.56
Solubility (Water)
2.59e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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